4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol

C11H14F3NO2 — CID 79039995

IUPAC4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCCCC(F)(F)F)c(O)c1
InChIInChI=1S/C11H14F3NO2/c12-11(13,14)4-1-5-15-7-8-2-3-9(16)6-10(8)17/h2-3,6,15-17H,1,4-5,7H2
InChIKeyBIGSTYLUPLPFHH-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.53
Rot. Bonds5

About 4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol

4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol (PubChem CID 79039995) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
PubChem CID79039995
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCCCC(F)(F)F)c(O)c1
InChIInChI=1S/C11H14F3NO2/c12-11(13,14)4-1-5-15-7-8-2-3-9(16)6-10(8)17/h2-3,6,15-17H,1,4-5,7H2
InChIKeyBIGSTYLUPLPFHH-UHFFFAOYSA-N
XLogP2.53
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932
5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile
CID 115614389
4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine
CID 113356259
4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
CID 28726669
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
CID 115703170
3-[(2,4-dihydroxyphenyl)methylamino]propanamide
CID 43553298
2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol
CID 113326981

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol (CID 79039995) is 4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol is Oc1ccc(CNCCCC(F)(F)F)c(O)c1.
What is the InChIKey of 4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol?
The InChIKey is BIGSTYLUPLPFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c12-11(13,14)4-1-5-15-7-8-2-3-9(16)6-10(8)17/h2-3,6,15-17H,1,4-5,7H2.
What are the key properties of 4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol?
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol has a molecular weight of 249.23 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 79039995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).